6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

C34H40N6O7 — CID 134274836

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C34H40N6O7/c1-39(21-29(42)32(45)33(46)30(43)22-41)31(44)16-23-8-11-25(12-9-23)38-34(47)24-10-13-28(37-17-24)20-40(18-26-6-2-4-14-35-26)19-27-7-3-5-15-36-27/h2-15,17,29-30,32-33,41-43,45-46H,16,18-22H2,1H3,(H,38,47)/t29-,30+,32+,33+/m0/s1
InChIKeyHZSFXQXDCSOYDL-GITOVDKFSA-N
MW644.73 g/mol
LogP0.76
Rot. Bonds16

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (PubChem CID 134274836) has the molecular formula C34H40N6O7 and a molecular weight of 644.73 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
PubChem CID134274836
Molecular FormulaC34H40N6O7
Molecular Weight644.73 g/mol
Exact Mass644.30
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C34H40N6O7/c1-39(21-29(42)32(45)33(46)30(43)22-41)31(44)16-23-8-11-25(12-9-23)38-34(47)24-10-13-28(37-17-24)20-40(18-26-6-2-4-14-35-26)19-27-7-3-5-15-36-27/h2-15,17,29-30,32-33,41-43,45-46H,16,18-22H2,1H3,(H,38,47)/t29-,30+,32+,33+/m0/s1
InChIKeyHZSFXQXDCSOYDL-GITOVDKFSA-N
XLogP0.76
TPSA192.47 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-(2-aminoethyl)phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide
CID 134263953
2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide
CID 166650704
6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide
CID 159176886
[(2R)-1-[[(2R)-1-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 139489029
6-[[bis[[5-[methyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pyridine-3-carboxamide
CID 166650684
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
CID 172578851
6-[benzyl(methyl)amino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109156294
6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
CID 167019978
6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
CID 59307246
methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109258769
methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate
CID 134274898
4-(methoxymethyl)-N-[4-[[4-(methoxymethyl)benzoyl]-(pyridin-2-ylmethyl)amino]phenyl]benzamide
CID 47080763

Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide (CID 134274836) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is HZSFXQXDCSOYDL-GITOVDKFSA-N. The full InChI is InChI=1S/C34H40N6O7/c1-39(21-29(42)32(45)33(46)30(43)22-41)31(44)16-23-8-11-25(12-9-23)38-34(47)24-10-13-28(37-17-24)20-40(18-26-6-2-4-14-35-26)19-27-7-3-5-15-36-27/h2-15,17,29-30,32-33,41-43,45-46H,16,18-22H2,1H3,(H,38,47)/t29-,30+,32+,33+/m0/s1.
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 0.76, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 134274836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).